ChemSpider 2D Image | 2-Methyl-6-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-chromanecarboxylic acid | C29H32O6

2-Methyl-6-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-chromanecarboxylic acid

  • Molecular FormulaC29H32O6
  • Average mass476.561 Da
  • Monoisotopic mass476.219879 Da
  • ChemSpider ID8381326

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-2-methyl-6-[3-(4-phenoxy-2-propylphenoxy)propoxy]- [ACD/Index Name]
2-Methyl-6-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-chromancarbonsäure [German] [ACD/IUPAC Name]
2-Methyl-6-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2-chromanecarboxylic acid [ACD/IUPAC Name]
2-methyl-6-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
Acide 2-méthyl-6-[3-(4-phénoxy-2-propylphénoxy)propoxy]-2-chromanecarboxylique [French] [ACD/IUPAC Name]
2-Methyl-6-[3-(4-phenoxy-2-propyl-phenoxy)-propoxy]-chroman-2-carboxylic acid
CHEMBL114286

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 627.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 204.6±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 249.15
ACD/KOC (pH 5.5): 409.15
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 11.30
ACD/KOC (pH 7.4): 18.55
Polar Surface Area: 74 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 403.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.91E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002154
       log Kow used: 8.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5337e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.444E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.27  (KowWin est)
  Log Kaw used:  -10.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1745
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9383  (months      )
   Biowin4 (Primary Survey Model) :   3.5686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5213
   Biowin6 (MITI Non-Linear Model):   0.2071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1504
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.21E-009 Pa (6.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  326 
       Octanol/air (Koa) model:  4.06E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9478 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.038E+006
      Log Koc:  6.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.631E+009  hours   (1.93E+008 days)
    Half-Life from Model Lake : 5.052E+010  hours   (2.105E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00848         2.52         1000       
   Water     1.24            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.8            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

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